(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide

C18H13N3O5 — CID 7973324

IUPAC(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C18H13N3O5/c19-11-13(8-12-4-2-1-3-5-12)18(22)20-14-9-16-17(26-7-6-25-16)10-15(14)21(23)24/h1-5,8-10H,6-7H2,(H,20,22)/b13-8+
InChIKeyYTLLQXXYDDGDGO-MDWZMJQESA-N
MW351.32 g/mol
LogP2.91
Rot. Bonds4

About (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide

(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide (PubChem CID 7973324) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide
PubChem CID7973324
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C18H13N3O5/c19-11-13(8-12-4-2-1-3-5-12)18(22)20-14-9-16-17(26-7-6-25-16)10-15(14)21(23)24/h1-5,8-10H,6-7H2,(H,20,22)/b13-8+
InChIKeyYTLLQXXYDDGDGO-MDWZMJQESA-N
XLogP2.91
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 4806335
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 6213684
(E)-2-cyano-3-(4-methyl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18266916
(E)-2-cyano-3-(2,3-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18207497
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18281569
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 6072000
(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
CID 19169774
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 6037778
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide (CID 7973324) is (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide is N#C/C(=C\c1ccccc1)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide?
The InChIKey is YTLLQXXYDDGDGO-MDWZMJQESA-N. The full InChI is InChI=1S/C18H13N3O5/c19-11-13(8-12-4-2-1-3-5-12)18(22)20-14-9-16-17(26-7-6-25-16)10-15(14)21(23)24/h1-5,8-10H,6-7H2,(H,20,22)/b13-8+.
What are the key properties of (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide?
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide has a molecular weight of 351.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 7973324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).